N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

C20H23F3N2O2 — CID 71717140

IUPACN-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCOc1cccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)c1
InChIInChI=1S/C20H23F3N2O2/c1-25-9-8-17(13-25)27-19-11-15(6-7-18(19)20(21,22)23)24-12-14-4-3-5-16(10-14)26-2/h3-7,10-11,17,24H,8-9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyBXBQZNDTFPEXHX-KRWDZBQOSA-N
MW380.41 g/mol
LogP4.41
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (PubChem CID 71717140) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
PubChem CID71717140
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCOc1cccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)c1
InChIInChI=1S/C20H23F3N2O2/c1-25-9-8-17(13-25)27-19-11-15(6-7-18(19)20(21,22)23)24-12-14-4-3-5-16(10-14)26-2/h3-7,10-11,17,24H,8-9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyBXBQZNDTFPEXHX-KRWDZBQOSA-N
XLogP4.41
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (CID 71717140) is N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is COc1cccc(CNc2ccc(C(F)(F)F)c(O[C@H]3CCN(C)C3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The InChIKey is BXBQZNDTFPEXHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-25-9-8-17(13-25)27-19-11-15(6-7-18(19)20(21,22)23)24-12-14-4-3-5-16(10-14)26-2/h3-7,10-11,17,24H,8-9,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline has a molecular weight of 380.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 71717140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).